GENERAL INFO

Title: 000246845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1284.67231512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1927 0.2159 0.8003 0.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6147 -158.9683 -168.8546 3.2870 0.8604 1.1959

JOB |

Energies

Energy Value Units
SCF Done: -1284.67230889 Eh
Zero-point correction 0.457395 Eh
Thermal correction to Energy 0.485025 Eh
Thermal correction to Enthalpy 0.485969 Eh
Thermal correction to Gibbs Free Energy 0.399453 Eh
Sum of electronic and zero-point Energies -1284.214914 Eh
Sum of electronic and thermal Energies -1284.187284 Eh
Sum of electronic and thermal Enthalpies -1284.186340 Eh
Sum of electronic and thermal Free Energies -1284.272856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2000 0.2090 0.8006 0.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5230 -159.1259 -168.7841 3.0459 1.2134 1.3339

Report data Creative Commons License
This HTML file Creative Commons License